3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine

• ChemBase编号: 487510
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2c(nccc2)SC)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H24N4OS/c1-25-18-16(5-2-8-21-18)19(24)23-10-3-4-15(13-23)17-20-9-11-22(17)12-14-6-7-14/h2,5,8-9,11,14-15H,3-4,6-7,10,12-13H2,1H3
• InChIKey: SEAVKNUDOTWILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
• 别名: 3-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.043785
• LogD (pH = 7.4): 2.6819112
• Log P: 2.7106981
• 摩尔折射率: 101.7217 cm^3
• 极化性: 38.613537 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5